| 6 |
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use vector_class |
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use simulation |
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use status |
| 9 |
+ |
use lj |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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call getMatchingElementList(atypes, "is_Shape", .true., & |
| 106 |
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nShapeTypes, MatchList) |
| 107 |
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|
| 108 |
< |
call getMatchingElementList(atypes, "is_LJ", .true., & |
| 108 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 109 |
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nLJTypes, MatchList) |
| 110 |
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|
| 111 |
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ShapeMap%n_shapes = nShapeTypes + nLJTypes |
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integer :: status |
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integer :: i, j, l, m, lm, function_type |
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real(kind=dp) :: bigSigma, myBigSigma, thisSigma, coeff, Phunc, spi |
| 295 |
< |
real(kind=dp) :: costheta, cpi, theta, Pi, phi, thisDP |
| 295 |
> |
real(kind=dp) :: costheta, cpi, theta, Pi, phi, thisDP, sigma |
| 296 |
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integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
| 297 |
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logical :: thisProperty |
| 298 |
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| 364 |
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| 365 |
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do i = 1, nAtypes |
| 366 |
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|
| 367 |
< |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
| 367 |
> |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 368 |
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|
| 369 |
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if (thisProperty) then |
| 370 |
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| 377 |
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| 378 |
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ShapeMap%Shapes(current)%isLJ = .true. |
| 379 |
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|
| 380 |
< |
call getElementProperty(atypes, i, "lj_epsilon", thisDP) |
| 381 |
< |
ShapeMap%Shapes(current)%epsilon = thisDP |
| 382 |
< |
|
| 383 |
< |
call getElementProperty(atypes, i, "lj_sigma", thisDP) |
| 383 |
< |
ShapeMap%Shapes(current)%sigma = thisDP |
| 384 |
< |
if (thisDP .gt. bigSigma) bigSigma = thisDP |
| 380 |
> |
ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
| 381 |
> |
sigma = getSigma(thisIP) |
| 382 |
> |
ShapeMap%Shapes(current)%sigma = sigma |
| 383 |
> |
if (sigma .gt. bigSigma) bigSigma = thisDP |
| 384 |
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|
| 385 |
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endif |
| 386 |
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|
